6-bromo-2-tert-butyl-3-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one

C23H20BrN5O3 — CID 126294576

IUPAC6-bromo-2-tert-butyl-3-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one
SMILESCC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H20BrN5O3/c1-23(2,3)22-26-20-10-9-15(24)12-19(20)21(30)28(22)25-14-18-8-5-11-27(18)16-6-4-7-17(13-16)29(31)32/h4-14H,1-3H3
InChIKeyHFLBSKDGSLAYCJ-UHFFFAOYSA-N
MW494.35 g/mol
LogP5.04
Rot. Bonds4

About 6-bromo-2-tert-butyl-3-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one

6-bromo-2-tert-butyl-3-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one (PubChem CID 126294576) has the molecular formula C23H20BrN5O3 and a molecular weight of 494.35 g/mol. Its IUPAC name is 6-bromo-2-tert-butyl-3-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-tert-butyl-3-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one
PubChem CID126294576
Molecular FormulaC23H20BrN5O3
Molecular Weight494.35 g/mol
Exact Mass493.07
IUPAC Name6-bromo-2-tert-butyl-3-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one
SMILESCC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H20BrN5O3/c1-23(2,3)22-26-20-10-9-15(24)12-19(20)21(30)28(22)25-14-18-8-5-11-27(18)16-6-4-7-17(13-16)29(31)32/h4-14H,1-3H3
InChIKeyHFLBSKDGSLAYCJ-UHFFFAOYSA-N
XLogP5.04
TPSA95.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.35
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-bromo-2-tert-butyl-3-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one
CID 126285069
6-bromo-2-tert-butyl-3-[[3,5-dimethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126308073
6-bromo-2-tert-butyl-3-[[2,3-dibromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126284899
6-bromo-2-tert-butyl-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]quinazolin-4-one
CID 126290377
6-bromo-2-tert-butyl-3-[[3-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126298469
(2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoic acid
CID 126310683
6-bromo-3-[(1-phenylpyrrol-2-yl)methylideneamino]-2-propylquinazolin-4-one
CID 126320801
6-bromo-2-tert-butyl-3-[(4-fluorophenyl)methylideneamino]quinazolin-4-one
CID 126307066
6-bromo-2-tert-butyl-3-[(3-nitro-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126285250
6-bromo-2-tert-butyl-3-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
CID 126312056
6-bromo-3-[[5-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126313017
6-bromo-2-tert-butyl-3-[(3-fluorophenyl)methylideneamino]quinazolin-4-one
CID 126280113

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-tert-butyl-3-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-tert-butyl-3-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one (CID 126294576) is 6-bromo-2-tert-butyl-3-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-tert-butyl-3-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-tert-butyl-3-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one is CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 6-bromo-2-tert-butyl-3-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one?
The InChIKey is HFLBSKDGSLAYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN5O3/c1-23(2,3)22-26-20-10-9-15(24)12-19(20)21(30)28(22)25-14-18-8-5-11-27(18)16-6-4-7-17(13-16)29(31)32/h4-14H,1-3H3.
What are the key properties of 6-bromo-2-tert-butyl-3-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one?
6-bromo-2-tert-butyl-3-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one has a molecular weight of 494.35 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-tert-butyl-3-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126294576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).